GENERAL INFO

Title: 000213808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22F3NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.05830800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 3.6936 -2.2583 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0267 -111.6782 -128.0197 -9.2583 4.2885 -0.5383

JOB |

Energies

Energy Value Units
SCF Done: -1013.05826777 Eh
Zero-point correction 0.344428 Eh
Thermal correction to Energy 0.366416 Eh
Thermal correction to Enthalpy 0.367361 Eh
Thermal correction to Gibbs Free Energy 0.288362 Eh
Sum of electronic and zero-point Energies -1012.713839 Eh
Sum of electronic and thermal Energies -1012.691851 Eh
Sum of electronic and thermal Enthalpies -1012.690907 Eh
Sum of electronic and thermal Free Energies -1012.769906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3779 4.1648 -1.2561 4.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5405 -115.3376 -123.2894 -9.3183 8.1438 -0.5994

Report data Creative Commons License
This HTML file Creative Commons License